[Dock-fans] Fwd: Re: Fwd: Re: Parallel install

[Scott Brozell]

Hi,

On Fri, 28 Sep 2007, Francesco Pietra wrote:

> Commenting out the two last lines on my .bashrc
>
> #For amber9
> MPI_HOME=/usr/local
> export MPI_HOME
> AMBERHOME=/usr/local/amber9
> PATH=$PATH:$AMBERHOME/exe; export AMBERHOME PATH
>
> the issue was fixed:
>
> install/test/amber_score_181l
> shows
> Running: $DOCK_HOME/bin/mopac.sh
> and the pdb was generated as can be seen from the attached file.
>
> Of course, I am now going to define again AMBERHOME as it was in my .bashrc. Do
> you believe that this may have other consequences than when using Amber score?

No.

Scott

> If not, I'll try to compile dock parallel.
>
> I could install DOCK as another user, though it makes everything less easy.
>
> Thanks
> francesco
>
> --- Scott Brozell <sbrozell at scripps.edu> wrote:
>
> > Hi,
> >
> > On Fri, 28 Sep 2007, Francesco Pietra wrote:
> >
> > > Yes, amberize_ligand failed and that was reflected on the other *.out
> > files.
> > > All three are attached.
> > >
> > > I can't foresee if Amber score  will become useful. Though, being somewhat
> > > familiar with Amber9, and having it, if there is any chance to fix this
> > problem
> > > ...
> > >
> > > To this regard, why was Antechamber calling divcon at
> > $AMBERHOME/bin/divcon?
> > > Which can't be found in DOCK. Divcon is available on my machine, though at
> > > $AMBERHOME/exe/divcon (where also antechamber is present).
> >
> > Ahh, this is a known problem that has been fixed in Amber/antechamber
> > land, but not yet released.
> > The patch is to undefine AMBERHOME and rerun the tests.
> >